6-epi-ophiobolin N
| Internal ID | b3e1f70d-52fa-4154-9dfc-a95845041438 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | (1R,3S,7R,8E,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde |
| SMILES (Canonical) | CC1=CC(=O)C2C1CC3(CCC(C3CC=C2C=O)C(C)CCC=C(C)C)C |
| SMILES (Isomeric) | CC1=CC(=O)[C@@H]/2[C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)[C@@H](C)CCC=C(C)C)C |
| InChI | InChI=1S/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h7,9,13,15,17,20-22,24H,6,8,10-12,14H2,1-5H3/b19-9-/t17-,20+,21+,22-,24-,25+/m0/s1 |
| InChI Key | YHDCEAQTLJKEIK-PFQMJOEJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H36O2 |
| Molecular Weight | 368.60 g/mol |
| Exact Mass | 368.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| CHEMBL4792375 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.6391 | 63.91% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5294 | 52.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8316 | 83.16% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8944 | 89.44% |
| P-glycoprotein inhibitior | + | 0.8125 | 81.25% |
| P-glycoprotein substrate | - | 0.5466 | 54.66% |
| CYP3A4 substrate | + | 0.6479 | 64.79% |
| CYP2C9 substrate | - | 0.8329 | 83.29% |
| CYP2D6 substrate | - | 0.8689 | 86.89% |
| CYP3A4 inhibition | - | 0.9251 | 92.51% |
| CYP2C9 inhibition | - | 0.7414 | 74.14% |
| CYP2C19 inhibition | - | 0.7138 | 71.38% |
| CYP2D6 inhibition | - | 0.9396 | 93.96% |
| CYP1A2 inhibition | - | 0.7272 | 72.72% |
| CYP2C8 inhibition | - | 0.7113 | 71.13% |
| CYP inhibitory promiscuity | - | 0.7904 | 79.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5458 | 54.58% |
| Eye corrosion | - | 0.9340 | 93.40% |
| Eye irritation | - | 0.9494 | 94.94% |
| Skin irritation | + | 0.5607 | 56.07% |
| Skin corrosion | - | 0.9631 | 96.31% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9000 | 90.00% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5745 | 57.45% |
| skin sensitisation | + | 0.8454 | 84.54% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5534 | 55.34% |
| Acute Oral Toxicity (c) | III | 0.7661 | 76.61% |
| Estrogen receptor binding | + | 0.8871 | 88.71% |
| Androgen receptor binding | + | 0.6960 | 69.60% |
| Thyroid receptor binding | + | 0.5699 | 56.99% |
| Glucocorticoid receptor binding | + | 0.8159 | 81.59% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5613 | 56.13% |
| Honey bee toxicity | - | 0.8044 | 80.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9805 | 98.05% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.87% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.85% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.14% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.54% | 95.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.81% | 85.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.12% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.64% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.18% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.14% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.79% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.28% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.55% | 90.71% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.89% | 95.92% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.83% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.66% | 96.43% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.37% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.87% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.46% | 96.90% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.14% | 94.78% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.07% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11152858 |
| LOTUS | LTS0070191 |
| wikiData | Q77279042 |